CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195163 (2537847)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey HIYFSEDSEURCQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.8219

PSA 79.9

MR 92.2136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.47397

PM7_Total_Energy_ev -4106.34826

PM7_Electronic_Energy_ev -31287.69109

PM7_Dipole_Debye 7.06398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 344.11

PM7_COSMO_Volue_cubic_ang 400.05

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.8970775653436593

OPENEYE_Name (2~{S},3~{S})-6-(1,1-dimethylallyl)-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(cc3c1C(C(O3)C(C)(C)O)O)oc(=O)c(c2)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2cc3c(cc2oc1=O)O[C@@H]([C@H]3O)C(O)(C)C)(C)C

InChI 1/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3

InChI_3D 1S/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3/t15-,16-/m0/s1

AuxInfo 1/0/N:10,14,15,16,17,11,1,7,2,3,4,8,5,6,12,13,9,18,19,23,20,24,22,21/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s12;;;;;s8s11s14s15;s13s16s17;d9;s5s9;s6s13;s12;s19;s1;s2;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;s24;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;4.4354,-.3289,0;5.0324,.4839,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;5.9464,-1.2117,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.2297,-.7846,0;5.4022,.1474,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;5.9439,-1.7117,0;6.9339,.5042,0;

Duplicates CHEMBL5195163

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	HIYFSEDSEURCQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.8219
PSA	79.9
MR	92.2136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.47397
PM7_Total_Energy_ev	-4106.34826
PM7_Electronic_Energy_ev	-31287.69109
PM7_Dipole_Debye	7.06398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	344.11
PM7_COSMO_Volue_cubic_ang	400.05
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.8970775653436593
OPENEYE_Name	(2~{S},3~{S})-6-(1,1-dimethylallyl)-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1C(C(O3)C(C)(C)O)O)oc(=O)c(c2)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2cc3c(cc2oc1=O)O[C@@H]([C@H]3O)C(O)(C)C)(C)C
InChI	1/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3
InChI_3D	1S/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3/t15-,16-/m0/s1
AuxInfo	1/0/N:10,14,15,16,17,11,1,7,2,3,4,8,5,6,12,13,9,18,19,23,20,24,22,21/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s12;;;;;s8s11s14s15;s13s16s17;d9;s5s9;s6s13;s12;s19;s1;s2;s7;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;s24;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;4.4354,-.3289,0;5.0324,.4839,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;5.9464,-1.2117,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.2297,-.7846,0;5.4022,.1474,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;5.9439,-1.7117,0;6.9339,.5042,0;
Duplicates	CHEMBL5195163
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195163.sdf